Geometry & MOs

Info

ID:	141445
PubChem CID:	52877874
Reduced:	N3O3C26H36 (1)
Stoich.:	A3B3C26D36 (1)
Weight, g/mol:	437.267842
ΔH_f, kcal/mol:	-110.97
Dipole, Da:	7.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.975916
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[3-(piperidin-1-ylmethyl)anilino]propan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=CC=CC(=C2)C[NH+]3CCCCC3

DOS

IR

Vibrations